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SiH3Cl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in
Silyl Chloride |
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Chlorine nqcc's
in silyl chloride
have recently been been re-measured by Cazzoli et al. [1].
Earlier measurements were made by Demaison et al. [2], by Kewley
et al. [3], and by
Barrett and Carpenter [4]. |
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Calculation of
the nqcc's was made
here on each of several molecular structures [1, 2, 3, 5, 6], these are
compared
with the experimental nqcc's in Table 1. Structure parameters
are
compared in Table 2. |
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Table 1.
Chlorine
nqcc's in SiH3Cl
(MHz). |
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Calc./Ref.
References are
for the molecular structures on which calculation was made.
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Calc./Ref. |
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Expt. [1 - 4]
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35Cl |
Xzz |
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40.02 [1]
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39.6956(23) [1]
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40.03 [2] |
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39.689(5) [2] |
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41.24 [5] |
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39.70(7) [4] |
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40.13 [3] |
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39.74 [3] |
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40.35 [6] |
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37Cl |
Xzz |
-
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31.54 [1]
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31.282(5) [2] |
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31.55 [2] |
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31.46(23) [4] |
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32.50 [5] |
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31.31 [3] |
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31.62 [3] |
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31.80 [6] |
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| Table
2.
Molecular
structure parameters (Ċ and degrees). |
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re
[1] |
re
[2] |
re
[5] |
rs
[3] |
ro
[6] |
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SiCl |
2.046(1)
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2.0458 |
2.0673 |
2.048 |
2.0506 |
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SiH |
1.469(1)
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1.4696 |
1.4676 |
1.482 |
1.4750 |
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HSiCl |
108.43(1)
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108.295 |
108.31 |
107.9 |
108.30 |
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[1]
G.Cazzoli, C.Puzzarini, and J. Gauss, Mol.Phys. 110,2359(2012).
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[2] J.Demaison,
H.Šormova,
H.Bürger, L.Margulès, F.L.Constantin, and
A.Ceaqusu-Velcescu, J.Mol.Spectrosc. 232,323(2005). |
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[3] R.Kewley,
P.M.McKinney, and
A.G.Robiette, J.Mol.Spectrosc. 34,390(1970). |
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[4] D.Barrett and
J.H.Carpenter,
J.Mol.Spectrosc. 107,153(1984). |
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[5] W.Thiel,
Y.Yamaguchi, and
H.F.Schaefer III, J.Mol.Spectrosc. 132,193(1988). |
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[6] J.L.Duncan,
J.L.Harvie,
D.C.McKean,and S.Cradock, J.Mol.Struct. 145,225(1986). |
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B.P.Prascher, R.M.Lucente-Schultz,
and A.K.Wilson, Chem.Phys. 359,1(2009). CCSD(T) optimization of
the molecular structure. |
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SiH2Cl2
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SiHCl3
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SiF3Cl
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Table of Contents |
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Molecules/Chlorine |
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SiH3Cl.html |
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Last
Modified 19 August 2012 |
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